Review of the Structural Stability, Electronic and Magnetic Properties of Nonmetal-Doped TiO$_2$ from First-Principles Calculations

TL;DR

This review summarizes first-principles studies on how nonmetal doping affects the stability, electronic, optical, and magnetic properties of TiO₂, highlighting dopant site preferences and photocatalytic mechanisms.

Contribution

It provides a comprehensive comparison of dopant site stability, electronic structure insights, and magnetic behavior in nonmetal-doped TiO₂ based on recent theoretical research.

Findings

Dopant site preference depends on growth conditions and electronegativity.

Nonmetal doping enhances visible-light photocatalytic activity.

Certain dopants induce spin polarization and magnetic coupling.

Abstract

This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of the structural stability for X-anion and X-cation doped TiO$_2$ (X=B, C, Si, Ge, N, P, As, Sb, S, Se, Te, F, Cl, Br, and I), which reveals that the sites of nonmetal dopants (i.e., at O sites or at Ti sites) in TiO$_2$ are determined by the growth condition of doped TiO$_2$ and the dopants' electronegativities. The next section reviews the electronic structure, optical absorption and mechanism of the visible-light photocatalytic activity for nonmetal-doped TiO$_2$. The third section summarizes the origin of the spin-polarization and the magnetic coupling character in C- (N- and B-) doped TiO$_2$.